Introduction to Solid State Theory

Introduction to Solid State Theory:

Introduction to the Theory of Lattice Vibrations and their Ab Initio Calculation

Ion Errea Lope
University of the Basque Country

Ion Errea holds a degree (2007) and PhD (2011) in Physics from the University of the Basque Country (UPV/EHU). He was a post-doctoral researcher at the Pierre and Marie Curie University in Paris and the Donostia International Physics Centre (DIPC). He was shortlisted for the 2015 Volker Heine Young Investigator Award and was selected Emerging Leader by the Journal of Physics: Condensed Matter. Since 2018, he has led the research group on Quantum Theory of Materials at the Centre for Material Physics (CSIC-UPV/EHU). His research focusses on the development of theoretical methods of calculating complex properties of solids and has been published in prestigious scientific journals including Nature, P. N. A. S, Nano Letters and Physical Review Letters. He has also been a guest speaker at dozens of international conferences.

1Mar 21, Monday, 19:00Electrons and Ions in SolidsReplay
2Mar 22, Tuesday, 19:00Classical Theory of Lattice VibrationsReplay
3Mar 24, Thursday, 19:00Quantum Theory of Lattice VibrationsReplay
4Mar 25, Friday, 19:00Calculation of Harmonic Phonons with DFT or Other MethodsReplay
5Mar 28, Monday, 19:00Hands-on Tutorial on the Calculation of Harmonic Phonons with DFTReplay
6Mar 29, Tuesday, 19:00Measuring Phonons and the Problems of the Harmonic ApproximationReplay
7Mar 31, Thursday, 19:00Anharmonicity Beyond Perturbation Theory: the SSCHA methodReplay
8Apr 1, Friday, 19:00Hands-on Tutorial on the SSCHAReplay
9Apr 4, Monday, 19:00Quantum and Anharmonic Effects on SuperhydridesReplay
10Apr 5, Tuesday, 19:00CDW and Ferrroelectric TransitionsReplay


ZOOM ID: 458 375 4881 密码:410318


联系人:刘泉林 宋振

2022 Spring Festival Beijing Crystallography School

2022 Spring Festival Crystallographic School
Workshop on Crystal-field Applications

University of Science and Technology Beijing, China
1-14 February 2022


Massimo Nespolo (MN) (Université de Lorraine, Faculté des Sciences et Technologies, Vandoeuvre-lès-Nancy cedex France)

Mois I. Aroyo (MIA) (Physics Department, University of the Basque Country, UPV/EHU, Bilbao, Spain)

Leopoldo Suescun (LS) (Universidad de la Republica, Montevideo, Uruguay)

Zhen Song (ZS) (University of Science & Technology Beijing, China)


Session1 (2 hours): Lectures and Exercises 15:00 – 17:00 (Beijing time, BJT)[8:00-10:00, CET; 4:00-6:00,UYT]

Tutorial session (optional): 18:00 – 19:00 (Beijing time, BJT)[11:00-12:00, CET; 7:00-8:00, UYT]

Session2  (2 hours): Lectures and Exercises: 19:00 – 21:00 (Beijing time, BJT)[12:00-14:00, CET; 8:00-10:00, UYT]

Check the program for the newest time. Some courses will be hold at different times.

Program: on-line meetings via ZOOM and Tencent Meeting

Day 1 Feb 1, 2022, Tuesday
Session 1: 15:00-17:00 (MN)
Crystal pattern
Crystal lattice vs. crystal pattern and crystal structure. Symmetry directions in a lattice .Unit cells: primitive cells, multiple cells, conventional cells in 2D and 3D. Crystal families. Symmetry groups and types of symmetry in direct space: morphological symmetry; symmetry of physical properties; symmetry of lattices; symmetry of the unit cell content; symmetry of crystallographic patterns.
Tutorial session (optional) (18:00-19:00)
Session 2: 19:00-21:00 (MN)
Crystallographic point groups
Stereographic projection and the morphology of crystals. Hermann-Mauguin symbols for point groups. Basic properties of groups (group axioms, order, multiplication tables, etc.). Subgroups, index, coset decompositions, Lagrange theorem.

Day 2 Feb 2, 2022, Wednesday
Session 1: 15:00-17:00 (MIA)
Crystallographic point groups (Cont.)
Group actions: conjugation and normalizers. Wyckoff positions for point groups. Relations of Wyckoff positions for a group-subgroup pair. Supergroups of point groups. Overview of crystallographic point groups. Coset decomposition of the space group with respect to its translation subgroup.
Tutorial session (optional) (19:00-19:40)
Session 2: 19:40-21:40 (MN)
Space groups – general introduction:
Periodic structure of the crystalline matter: lattices and their basic properties.

Day 3 Feb 3, 2022, Thursday
Session 1: 15:00-17:00 (MN)
Space groups and their descriptions (cont.):
Structure of space groups: Exercises
Tutorial session (optional) (18:00-19:00)
Session 2: 19:00-21:00 (MN)
Space groups and their descriptions (cont.):
Exercises on orthogonal projections of space groups 1.

Day 4 Feb 4, 2022, Friday
Session 1: 15:00-17:00 (MN)
Space groups and their descriptions (cont.):
Exercises on orthogonal projections of space groups 2.
Tutorial session (optional) (18:00-19:00)
Session 2: 19:00-21:00 (MIA)
Space groups and their descriptions (cont.):
Space groups and their description in International Tables for Crystallography, Vol. A: Matrix-column formalism in the description of space-group symmetry. Isometries and crystallographic symmetry operations. Matrix-column presentation of symmetry operations. Symmetry elements: geometric elements and element sets.

Day 5 Feb 7, 2022, Monday
Session 1: 15:15-17:15 (MIA)
Transformations of the coordinate systems:
Change of origin and orientation. Conventional and non-conventional descriptions of space groups; ITA-settings.
Bilbao Crystallographic Server: Computer databases and access tools to crystallographic symmetry data for space groups
Tutorial session (optional) (18:15-19:00)
Session 2: 19:00-21:00 (MIA)
Subgroups of space groups: types of subgroups of space groups. Maximal subgroups in International Tables for Crystallography, Vol. A1. Hermann theorem. Maximal subgroups; series of isomorphic subgroups. Coset decomposition.

Day 6 Feb 8, 2022, Tuesday
Session 1: 15:00-17:00 (MN)
Group-subgroup relations between space groups (cont.)
Domain-structure analysis in structural phase transitions. Relations of Wyckoff positions for a group-subgroup pair.
Tutorial session (optional) (18:00-19:00)
Session 2: 19:00-21:00 (LS)
Reciprocal space
Crystallographic calculations in reciprocal space. Introduction to diffraction.

Day 7 Feb 9, 2022, Wednesday
Session 1: 15:00-17:00 (LS)
Diffraction symmetry
Laue classes, Friedel’s law, resonant scattering. Integral, zonal and serial reflection conditions and their use to determine the space-group type. Special reflection conditions.
Tutorial session (optional) (18:00-19:00)
Session 2: 19:00-21:00 (MIA)
Group-subgroup relations between space groups (cont.)
Computer databases and access tools to crystallographic symmetry data for space groups. Maximal subgroups data and related computer application in the Bilbao Crystallographic Server.

Day 8 Feb 10, 2022, Thursday
Session 1: 15:15-17:15 (MIA)
Crystal-structure tools of the Bilbao Crystallographic Server
Crystal-structure descriptions. Descriptions of crystal structures with respect to different ITA settings of the space groups (the program SETSTRU). Equivalent crystal structure descriptions (the programs EQUIVSTRU and COMPSTRU). Crystal-structure descriptions compatible with symmetry reduction (the program TRANSTRU).
Hands-on practicals with the computer tools for crystal-structure descriptions
Tutorial session (optional) (18:15-19:00)
Session 2: 19:00-21:00 (LS)
Crystal-structure tools of the Bilbao Crystallographic Server (cont.)
Crystal-structure relationships. Family trees (Baernighausen trees) of crystal structures: aristotype (basic) and hettotypes (derivative) structures).
Hands-on practicals with the program STRUCTURE RELATIONS.

Day 9 Feb 11, 2022, Friday
Session 1: 15:15-17:00 (MIA)
Crystal-structure tools of the Bilbao Crystallographic Server (cont.)
Structural pseudosymmetry. Pseudosymmetry search for new ferroics. Application in structural phase transitions.
Hands-on practicals with the program PSEUDO.
Tutorial session (optional) (18:15-19:00)
Session 2: 19:00-21:00 (MIA)
General remarks on representations
Representations of discrete groups: definition and basic properties. Reducible and irreducible representations. Equivalence of representations. Theorem of orthogonality. Characters of representations and character tables. Subduced and direct-product representations

Day 10 Feb 14, 2022, Monday
Session 1: 15:15-17:15 (MIA)
Representations of point groups
Representations of Abelian groups: cyclic groups and direct products of cyclic groups. Character tables of representations of point groups. Database of Bilbao Crystallographic Server on point-group representations.
Tutorial session (optional) (18:15-19:00)
Session 2: 19:00-21:00 (ZS)
Crystal-field theory
Group theory-based selection rules, energy level splitting on symmetry degradation, crystal-field potentials of point groups.


ZOOM user
Register via the following link to get the ZOOM link. You will also have the opportunity to ask questions and get help directly from the teachers.
Tencent Meeting user
The course will be broadcasted simultaneously via Tencent Meeting: 447-4154-9220

Tutorial session

The tutorial session will be optional. One or more teachers will answer questions on-line. However, it will be only hold via ZOOM.

Course PDFs and Exercises

Local organizer

Quanlin Liu University of Science and Technology Beijing (USTB)

Zhen Song University of Science and Technology Beijing (USTB)

For any inquires, please refer to (change % to @).

New (Deep)-UV NLO Materials: From Synthesis to Applications

Nonlinear optical (NLO) materials are critical in generating coherent light through frequency conversion, e.g., second harmonic generation (SHG). From the ultraviolet (UV) to the infrared (IR), NLO materials have expanded the range of the electromagnetic spectrum accessible by solid-state lasers. Wavelengths where NLO materials are still needed include the UV (~200 – 400nm) and deep UV (< 200nm). Coherent deep-ultraviolet (DUV) light has a variety of technologically important uses including photolithography, atto-second pulse generation, and in advanced instrument development. Design strategies will be discussed, as well as synthetic methodologies. In addition, the crystal growth, characterization, and structure-property relationships in new UV and DUV NLO materials discovered in our laboratory will be presented. Finally, our crystal growth capabilities and recent crystal growth of functional materials will be described.

Prof. P. Shiv Halasyamani

Department of Chemistry, University of Houston

P. Shiv Halasyamani is a full-time professor in the Department of Chemistry at the University of Houston, and associate editor of the internationally renowned journal Inorganic Chemistry and ACS Organic and Inorganic Au. He has served as the editorial advisory member, deputy editor and guest editor of internationally renowned journals such as Chem. Mater., Inorg. Chem., Mater. Res. Bull. and J. Solid State Chem. He has won many domestic and international awards such as the ExxonMobil Solid State Award, Beckman Young Investigator, High-End Foreign Experts Project Award – China, and the Roy-Somiya Award: International Solvothermal and Hydrothermal Association. He is also a Beckman Foundation Executive Committee Member, and an AAAS Fellow. Prof. Halasyamani’s research involves the design, synthesis, crystal growth, characterization, and structure-properties of functional inorganic solid-state materials. He has published over 240 papers with an h-index of 61 and over 12,000 citations.

报告时间:2021-11-16 10:00 (UTC+8)



联系人:刘泉林 赵静



禹德朝教授于2014年在华南理工大学获得工学博士学位,随后分别在美国罗格斯大学、荷兰乌得勒支大学、华南理工大学、南京邮电大学担任博士后、研究员、特聘研究员、高层次人才等职位,获得2020年度上海市海外高层次人才和2020年广东省自然科学“一等”奖(排名4/5)。2021年入职上海理工大学光电信息与计算机工程学院,加入庄松林院士领衔的“超精密光学制造”团队。目前,以第一/通讯作者在Light Sci. Appl. ,Adv.Opt. Mater.,Phys. Rev. B (Appl.),Appl. Phys. Lett.等学术期刊发表论文18篇,担任国际学术期刊Crystals的Guest Editor、Frontiers inChemistry的Topical Editor和Frontiers in Photonics的Review Editor。主要研究方向为微纳米晶多光子发光材料、有机-无机杂化体系、纳米光子学及其在新型光电子器件和生物医学领域的应用。


稀土离子具有丰富的电子能级结构,其光子吸收与发射几乎覆盖了整个紫外-可见-近红外光谱区域,被广泛应用于制备各种发光材料。尽管稀土离子4f壳层内的电子跃迁相对稳定,但掺杂浓度调控的离子间相互作用、声子能量决定的非辐射弛豫和辅助的能量传递、温度促进的非辐射跃迁等都将对稀土离子(对)的发光过程产生不可忽略或本质的影响。最近,基于近红外量子剪裁下转换发光、蓝光到紫外上转换和荧光温度探针发光现象,我们对蓝光激发下Tm3+/Yb3+共掺体系、Ho3+单掺体系和Pr3+/Gd3+共掺体系的发光特性展开了系统的研究,对其中所涉及的掺杂浓度(~0.001-0.3)、声子能量(~370-1050 cm-1)和温度(~30-900 K)(综合)调控的能量传递机制进行了初步的探究,基于样品的稳态-动态光谱学实验数据分析和理论模拟与计算,得出了一系列有指导意义的结论。



Vacuum referred binding energies, electronic structure, and materials properties

Knowledge on the electronic structure of a compound together with its intended and unintended defects are crucial to explain its physical and chemical properties. In this seminar Prof. Dorenbos will show how the empirical models were obtained and their physical relevance.  Particularly, the chemical shift model that provides a method to routinely establish the binding energy in the lanthanide states and the host valence and conduction band will be explained. With knowledge on the VRBE at the CB and VB of compounds one may also use spectroscopic data on 3dq, 4dq, and 5dq transition metals or s2-elements like Tl+, Pb2+, Bi3+ to establish their level locations in the bandgap. At the end of the seminar the relevance for other fields of science like battery potentials, photo-catalytic properties, semi-conductor science, and computational physics will be addressed.

Pieter Dorenbos

 Delft University of Technology, Faculty of Applied Sciences, Mekelweg 15, 2629JB, Delft, The Netherlands

Pieter Dorenbos is head of the section Luminescence Materials and has over 30 years of experience in the field. From the start of his career at TU-Delft in 1988, he has been developing inorganic scintillating materials for detection of ionizing radiation. It has led to various patented and now commercially available new scintillators. Dorenbos developed various models to explain and predict the electronic structure, i.e. the electronic level locations of the lanthanides with respect to the conduction and valence band and with respect to the vacuum level. Those models are widely adopted in the field, and extremely useful to understand and predict luminescence properties. In recognition of his work he received in 2018 the Centennial outstanding achievement award from the Luminescence and Display Materials Division of the Electrochemical  society. Dorenbos has an Hirsch index of 68 and  (co)-authored more than 415 peer reviewed papers in scientific journals that were cited more than 18600 times (situation March 2019).

报告时间:2021-9-29 16:00 (UTC+8)

腾讯会议: 196727733

Zoom: 4583754881

联系人:刘泉林 宋振

FullProf School China


RODRIGUEZ-CARVAJAL Juan is the author of FullProf, one of the most used powder diffraction computer programs in the world. (More than 6400 citations, WoS, of the article Physica B 192, 55 (1993); about 12000 citations of the use of the program in Google Scholar)

Juan works at the Institute Laue-Langevin as Staff Scientist. He has full experience in the following areas: Powder and single crystal x-rays and neutron scattering; Symmetry analysis, crystallography and magnetism; Oxides presenting remarkable properties(superconductivity, giant magnetoresistance, charge, spin & orbital ordering.); Computer programming and data analysis.; Neutron diffraction instrumentation.

Course Introduction

1Introduction to FullProf SuiteSep 22 Replay
2Introduction to WinPLOTRSep 23 Replay
3Indexing powder diffraction dataSep 24 Replay
4Ab-initio structure determinationSep 27 Replay
5The Rietveld Method  Sep 28 Replay
6Strategy for Rietveld Refinement    Sep 29 Replay
7Post refinement calculations: GFourier, Bond_StrSep 30 Replay
8 Study of Micro-Structural Effects using Powder Diffraction-IOct 11 Replay
9Study of Micro-Structural Effects using Powder Diffraction-IIOct 12 Replay
10Introduction to Magnetic Structures DeterminationOct 13 Replay
11Q & AOct 13Replay

Attendence Note

  • This course is sponsored by International Office of University of Science and Technology Beijing, as part of the “Go Beyond International Course”.
  • Due to the course capacity, only 40 participants will be engaged in the ZOOM live course, in which they could ask for guidance and explanations from Juan. Please fill in the form and you will be informed about the remaining vacancies.
  • The course will also be simultaneously broadcasted via Tencent meeting.
  • The latest news and the Tencent meeting ID will updated in this webpage.

腾讯会议ID: 576 8853 8828

联系人:刘泉林 宋振


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Functional Metal-Based Nanomaterials from Metallopolymers

Wai-Yeung Wong*

Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong, P.R. China


Metal-containing polymers represent an important research field due to their combination of unique and intriguing redox, electronic, magnetic, optical, and catalytic properties and their ability to be easily processed and fabricated into thin films, fibers, and other forms. As these metallopolymers can be readily shaped and patterned using various lithographic techniques, they offer a convenient synthetic access to patterned arrays of metal NPs with control of their composition and density per unit area. In the first part of this talk, the recent advances in developing new functional organometallic polyyne polymers as precursors to magnetic metal alloy nanoparticles and their lithographic patterning studies will be presented. These metallated polymers (both main-chain and side-chain polymers) are promising as building blocks in realizing high-density magnetic data storage media where the convenient and rapid patterning of magnetic NPs is highly desirable. The bottom-up synthesis of functional 2D metallopolymers from molecular precursors will also be presented in the second part and the resulting metal-complex nanosheets are shown to find wide applications in optoelectronics.

黄维扬,现为香港理工大学应用科学及纺织学院暂任院长、应用生物及化学科技学系讲座教授和欧雪明能源教授。1992年获香港大学化学专业一级荣誉学士学位;1995年获香港大学博士学位;1996至1997分别于美国德州农工大学和英国剑桥大学从事博士后研究。现为香港化学会主席;长期担任多种国际期刊的编委和国际编委顾问成员:如担任Journal of Materials Chemistry C及Materials Advances 副主编, Topics in Current Chemistry主编和Journal of Organometallic Chemistry编辑。长期专注于无机化学中金属有机聚合物/配合物的设计、合成及其光电应用等领域的基础与应用研究。2014年起连续七年入选为汤森路透/科睿唯安高被引科学家,H-索引指数为83(Scopus),获英国皇家化学会会士、香港裘槎基金会“优秀科研者奖”、英国皇家化学会“过渡金属化学奖”(首位华人)、国家教育部高校自然科学奖一等奖(排名第一)、亚洲化学会联合会杰出年青化学家奖、“何梁何利基金科学与技术创新奖”、国家自然科学奖二等奖(排名第一)、日本光化学学会亚洲及泛洋洲光化学科学家讲学奖、香港研资局“高级研究学者奖”、国家教育部“长江学者”讲座教授和香港青年科学院创院院士称号等奖项或称号。


ZOOM: 83963908859




毛陵玲博士于2018年在美国西北大学获得无机化学专业博士学位,2018至2021年于美国加州大学圣塔芭芭拉分校材料研究院从事博士后研究,主要研究新杂化钙钛矿材料的合成和表征及构效关系和光电器件应用。近年来发表了30篇文章和一项专利授权,其中8篇第一作者论文发表在JACS(5篇为ESI高被引),1篇发表在Chem(封面文章),总引用超过2400次,h-index为19(Google scholar 统计)。2020年入选海外高层次人才计划青年项目,2021年加入南方科技大学化学系,任副教授。

报告内容:有机-无机杂化卤素钙钛矿由于其高效的光电转化效率成为近年来的研究热点。其中研究新型杂化钙钛矿中的构效关系是加强新材料设计和提升器件效率的重要手段。在本次报告中,我们将聚焦一系列新型钙钛矿材料及衍生物的构效关系,包括:1.Dion-Jacobson DJ类型的二维杂化铅碘化物,其结构通式为A'An-1PbnI3n+1 (A'= 3-(aminomethyl)piperidinium (3AMP)或4-(aminomethyl)piperidinium (4AMP),A = methylammonium (MA));2.杂化铅氯、溴化合物;3.杂化二维双钙钛矿材料;4.杂化锰溴化物。在新的DJ体系当中,发现其层间距及无极框架的扭曲程度有所缩小,使带隙系统性地缩小。在杂化铅氯、溴化合物中,体现出宽带发射发白光,其半峰宽与结构的扭曲程度直接相关。在最近的一系列锰溴化合物中,发现通过有针对性的改变有机阳离子的价态,官能团和几何构型,可以直接改变自组装形成的晶体结构中的Mn-Mn距离。并且Mn-Mn距越远,其荧光量子产率越高。我们通过系统性地理解新型金属杂化材料中的结构与其光学性质的关系,为下一代新型光电材料奠定了坚实的基础和提供了新的思路。










图 1.钪在元素周期表中的位置

稀土元素钪在元素周期表中处于一个非常特殊的位置,即它既坐落于稀土族元素的最顶端,又位于过渡金属的最开始。这些因素决定了钪的一些比较特殊的物理与化学性质。钪基稀土纳米材料也因此而逐渐引起人们越来越多的兴趣。我们的研究结果表明六方相 NaScF4:Yb/Er 纳米颗粒是一个很好的红色上转换发光基质,而传统的钇及其他镧系元素的纳米颗粒则给出强的绿色上转换发光。在首次报道了此现象后,我们课题组又对其他稀土掺杂钪基纳米材料的发光行为进行了系统研究,对钪基纳米发光材料有了一些新的认识。 同时也将借此机会跟大家分享我们在发光领域的其他最新进展。

黄岭教授于2001 在南京大学取得无机化学专业博士学位,毕业后即开始在美国加州大学伯克利分校、佛罗里达州立大学、美国西北大学从事纳米排列与组装的相关研究。2008-2009 年在美国康宁公司研发总部任职高级研究员,2009 年4 月加入新加坡南洋理工大学化学与生物医学工程学院任职副教授并开始专注于稀土掺杂上转换发光纳米材料,2013年1月加盟南京工业大学先进材料研究院。黄岭教授目前的研究工作主要包括:1)稀土纳米发光材料的设计与发光机理;2)钪基纳米发光材料与化学;3)有机无机杂化纳米发光材料的合成及应用探索。至今已在NatureScienceNat. Commun., J. Am. Chem. Soc.AngewChemIntEd., Adv. Mater.Energ. Environ. Sci., Chem. Soc. Rev., Coord. Chem. Rev. 等国际学术刊物上发表SCI论文160余篇。已授权美国和PCT发明专利5项,中国发明专利6项。